dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H28N2O4 — CID 653396

IUPACdimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCN(CC)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1
InChIInChI=1S/C21H28N2O4/c1-7-23(8-2)16-11-9-15(10-12-16)19-17(20(24)26-5)13(3)22-14(4)18(19)21(25)27-6/h9-12,19,22H,7-8H2,1-6H3
InChIKeyAVSBMSOWEMUGBD-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.11
Rot. Bonds6

About dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 653396) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID653396
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namedimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCN(CC)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1
InChIInChI=1S/C21H28N2O4/c1-7-23(8-2)16-11-9-15(10-12-16)19-17(20(24)26-5)13(3)22-14(4)18(19)21(25)27-6/h9-12,19,22H,7-8H2,1-6H3
InChIKeyAVSBMSOWEMUGBD-UHFFFAOYSA-N
XLogP3.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 653396) is dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCN(CC)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1.
What is the InChIKey of dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AVSBMSOWEMUGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-7-23(8-2)16-11-9-15(10-12-16)19-17(20(24)26-5)13(3)22-14(4)18(19)21(25)27-6/h9-12,19,22H,7-8H2,1-6H3.
What are the key properties of dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 653396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).